1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C21H25FN6O — CID 111681720

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H25FN6O/c1-3-24-21(25-12-16(2)29-20-6-4-5-18(22)11-20)26-13-17-7-9-19(10-8-17)28-15-23-14-27-28/h4-11,14-16H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyBBGKARDUVPBITM-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.93
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111681720) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111681720
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H25FN6O/c1-3-24-21(25-12-16(2)29-20-6-4-5-18(22)11-20)26-13-17-7-9-19(10-8-17)28-15-23-14-27-28/h4-11,14-16H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyBBGKARDUVPBITM-UHFFFAOYSA-N
XLogP2.93
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109495021
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111346852
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111889471
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111681720) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is BBGKARDUVPBITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-3-24-21(25-12-16(2)29-20-6-4-5-18(22)11-20)26-13-17-7-9-19(10-8-17)28-15-23-14-27-28/h4-11,14-16H,3,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111681720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).